(4aR,4bR,8aS,8bS)-2,3,4,4a,4b,5,6,7,8a,8b-decahydrobiphenylene-1,8-dione

C12H16O2 — CID 98159453

IUPAC(4aR,4bR,8aS,8bS)-2,3,4,4a,4b,5,6,7,8a,8b-decahydrobiphenylene-1,8-dione
SMILESO=C1CCC[C@@H]2[C@H]3CCCC(=O)[C@@H]3[C@@H]12
InChIInChI=1S/C12H16O2/c13-9-5-1-3-7-8-4-2-6-10(14)12(8)11(7)9/h7-8,11-12H,1-6H2/t7-,8-,11-,12-/m1/s1
InChIKeySGOZBXHUXCABFM-GAJNKVMBSA-N
MW192.26 g/mol
LogP1.97
Rot. Bonds

About (4aR,4bR,8aS,8bS)-2,3,4,4a,4b,5,6,7,8a,8b-decahydrobiphenylene-1,8-dione

(4aR,4bR,8aS,8bS)-2,3,4,4a,4b,5,6,7,8a,8b-decahydrobiphenylene-1,8-dione (PubChem CID 98159453) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is (4aR,4bR,8aS,8bS)-2,3,4,4a,4b,5,6,7,8a,8b-decahydrobiphenylene-1,8-dione.

Molecular Properties

Compound Name(4aR,4bR,8aS,8bS)-2,3,4,4a,4b,5,6,7,8a,8b-decahydrobiphenylene-1,8-dione
PubChem CID98159453
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name(4aR,4bR,8aS,8bS)-2,3,4,4a,4b,5,6,7,8a,8b-decahydrobiphenylene-1,8-dione
SMILESO=C1CCC[C@@H]2[C@H]3CCCC(=O)[C@@H]3[C@@H]12
InChIInChI=1S/C12H16O2/c13-9-5-1-3-7-8-4-2-6-10(14)12(8)11(7)9/h7-8,11-12H,1-6H2/t7-,8-,11-,12-/m1/s1
InChIKeySGOZBXHUXCABFM-GAJNKVMBSA-N
XLogP1.97
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4aR,4bR,8aS,8bS)-2,3,4,4a,4b,5,6,7,8a,8b-decahydrobiphenylene-1,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,4bR,8aS,8bS)-2,3,4,4a,4b,5,6,7,8a,8b-decahydrobiphenylene-1,8-dione?
The IUPAC name of (4aR,4bR,8aS,8bS)-2,3,4,4a,4b,5,6,7,8a,8b-decahydrobiphenylene-1,8-dione (CID 98159453) is (4aR,4bR,8aS,8bS)-2,3,4,4a,4b,5,6,7,8a,8b-decahydrobiphenylene-1,8-dione.
What is the SMILES notation for (4aR,4bR,8aS,8bS)-2,3,4,4a,4b,5,6,7,8a,8b-decahydrobiphenylene-1,8-dione?
The canonical SMILES for (4aR,4bR,8aS,8bS)-2,3,4,4a,4b,5,6,7,8a,8b-decahydrobiphenylene-1,8-dione is O=C1CCC[C@@H]2[C@H]3CCCC(=O)[C@@H]3[C@@H]12.
What is the InChIKey of (4aR,4bR,8aS,8bS)-2,3,4,4a,4b,5,6,7,8a,8b-decahydrobiphenylene-1,8-dione?
The InChIKey is SGOZBXHUXCABFM-GAJNKVMBSA-N. The full InChI is InChI=1S/C12H16O2/c13-9-5-1-3-7-8-4-2-6-10(14)12(8)11(7)9/h7-8,11-12H,1-6H2/t7-,8-,11-,12-/m1/s1.
What are the key properties of (4aR,4bR,8aS,8bS)-2,3,4,4a,4b,5,6,7,8a,8b-decahydrobiphenylene-1,8-dione?
(4aR,4bR,8aS,8bS)-2,3,4,4a,4b,5,6,7,8a,8b-decahydrobiphenylene-1,8-dione has a molecular weight of 192.26 g/mol, XLogP of 1.97, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,4bR,8aS,8bS)-2,3,4,4a,4b,5,6,7,8a,8b-decahydrobiphenylene-1,8-dione is sourced from PubChem (CID 98159453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).